N-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetamide

• ChemBase ID: 9518
• Molecular Formular: C10H6BrF6NO
• Molecular Mass: 350.0551592
• Monoisotopic Mass: 348.95369514
• SMILES: c1(NC(=O)CBr)cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: BrCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6BrF6NO/c11-4-8(19)18-7-2-5(9(12,13)14)1-6(3-7)10(15,16)17/h1-3H,4H2,(H,18,19)
• InChIKey: DCCKYVKUIKRMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetamide
• Synonyms: 3',5'-Bis(trifluoromethyl)-2-bromoacetanilide; 3,5-Bis(trifluoromethyl)-N-(bromoacetyl)aniline 97%; 3,5-Bis(trifluoromethyl)-N-(bromoacetyl)aniline

Database IDs

• CAS Number: 99468-72-1
• MDL Number: MFCD00662315
• PubChem SID: 160972825
• PubChem CID: 188541

CALCULATED PROPERTIES

• Acid pKa: 13.226977
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6894922
• LogD (pH = 7.4): 3.6894915
• Log P: 3.6894922
• Molar Refractivity: 60.6051 cm^3
• Polarizability: 21.25373 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-101°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false